Terbufos_CONF5_water

Title:	Terbufos_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390928
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF5_water
S	2.147600	0.155777	-1.049557
S	-0.084987	-1.571199	0.266072
S	-1.750976	0.535294	-1.838710
P	-1.299496	0.096718	-0.014545
O	-2.517668	-0.247819	0.966935
O	-0.546655	1.223611	0.831086
C	3.366934	-0.112158	0.311908
C	2.748694	0.189899	1.671399
C	3.934138	-1.522685	0.278324
C	4.467693	0.902634	0.011800
C	1.125804	-1.318114	-1.082430
C	-3.729035	-0.895642	0.531440
C	-0.626383	2.623432	0.499857
C	-3.553054	-2.374718	0.288414
C	-1.964417	3.224232	0.855620
H	2.367214	1.210365	1.717827
H	1.931993	-0.490358	1.907465
H	3.507991	0.082030	2.450177
H	4.754471	-1.599687	0.995464
H	4.326687	-1.778890	-0.706224
H	3.195062	-2.273549	0.560470
H	4.082153	1.923793	-0.018687
H	5.221935	0.862828	0.800137
H	4.963514	0.696655	-0.937653
H	0.576655	-1.280012	-2.023907
H	1.723496	-2.229185	-1.096231
H	-4.439148	-0.719387	1.336801
H	-4.105055	-0.394688	-0.362440
H	0.175176	3.088186	1.070676
H	-0.404247	2.757368	-0.559827
H	-4.529724	-2.811379	0.079225
H	-2.910476	-2.578152	-0.567576
H	-3.142163	-2.880735	1.162035
H	-1.934250	4.296392	0.660965
H	-2.771736	2.804355	0.254893
H	-2.201812	3.082520	1.909811

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.847201
S1	C11	1.793740
S2	P4	2.082240
S2	C11	1.829897
S3	P4	1.929705
P4	O6	1.597420
P4	O5	1.601859
O5	C12	1.441090
O6	C13	1.440683
C7	C10	1.526937
C7	C8	1.523704
C7	C9	1.520669
C8	H18	1.093006
C8	H16	1.090428
C8	H17	1.088796
C9	H21	1.090705
C9	H19	1.092321
C9	H20	1.090445
C10	H23	1.091760
C10	H24	1.090746
C10	H22	1.091942
C11	H26	1.089714
C11	H25	1.090594
C12	C14	1.509204
C12	H27	1.088087
C12	H28	1.091498
C13	H29	1.088268
C13	H30	1.090969
C13	C15	1.509259
C14	H33	1.089999
C14	H32	1.089500
C14	H31	1.090100
C15	H34	1.090104
C15	H36	1.089843
C15	H35	1.090382

Solvation input


CPCM Dielectric	-0.01845290Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18580028	Eh
Nuclear Repulsion	1737.62252798	Eh
Electronic Energy	-3779.80832827	Eh
One Electron Energy	-6271.15139032	Eh
Two Electron Energy	2491.34306206	Eh
Potential Energy	-4079.16643032	Eh
Kinetic Energy	2036.98063004	Eh
Virial Ratio	2.00255534
Dispersion correction	-0.018440512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82022	-10.42805	0.39217
y	1.56168	-1.93348	-0.37180
z	8.64528	-7.65799	0.98729
μ [Debye]			2.86082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18580028	Eh
Final Single Point Energy	-2042.20424079
CPCM Dielectric	-0.0184529	Eh
Nuclear Repulsion	1737.62252798	Eh
Dispersion correction	-0.018440512	Eh

Report data

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